| 光谱学与光谱分析 |
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| Theoretical Study on Structure and Vibrational Spectra of M+AsF-6 (M=Li, Na, K, Rb and Cs) Contact Ion Pairs |
| XUAN Xiao-peng, WANG Jian-ji*, ZHAO Pei-zheng |
| School of Chemical and Environmental Sciences, Henan Normal University, Xinxiang 453007, China |
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Abstract The present paper reports the possible geometries and vibrational spectra of AsF-6 anion and M+AsF-6(M+=Li+, Na+, K+, Rb+ and Cs+) contact ion pairs. It was shown that the tridentate C3V structure of M+AsF-6 was preferred over the monodentate and bidentate geometry. In the tridentate structure, the symmetry of AsF-6 in the coordination is lowered because of the presence of M+, and its structural parameters and vibrational modes largely differ from its original octahedral structure. The effect of Li+ on the structure of AsF-6 was greater due to its larger charge/radius ratio. The calculated bands for AsF-6 in M+AsF-6, located in the range of 600-800 cm-1, could be used to fingerprint what kind of ion pair was present in solutions.
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Received: 2007-05-10
Accepted: 2007-08-20
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Corresponding Authors:
WANG Jian-ji
E-mail: Jwang@henannu.edu.cn
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